Transformations in PubChem - Full Dataset

DOI10.5281/zenodo.10998412Zenodo10998412MaRDI QIDQ6705685FDOQ6705685

Dataset published at Zenodo repository.

Tiejun Cheng, Paul Thiessen, Evan Bolton, Gerd Blanke, Emma Schymanski, Jeff Zhang, Rick Helmus

Publication date: 2 April 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymanski, E Bolton, J Zhang, T Cheng; Code (in R): E Schymanski, R Helmus, P Thiessen Transformations: E Schymanski, J Zhang, T Cheng and many contributors to various lists! PubChem infrastructure: PubChem team Reaction InChI (RInChI) calculations (v1.0): Gerd Blanke (previous versions of these files) Acknowledgements: ECI team who contributed to related efforts, especially: J. Krier, A. Lai, M. Narayanan, T. Kondic, P. Chirsir, E. Palm. All contributors to the NORMAN-SLE transformations!

This page was built for dataset: Transformations in PubChem - Full Dataset